5-BENZOYL-4-(3-CHLOROPHENYL)-6-METHYL-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key TXNQIEROLBAIQZ-UHFFFAOYSA-N
Smiles CC1=C(C(NC(=O)N1)c2cccc(Cl)c2)C(=O)c3ccccc3
InChI
InChI=1S/C18H15ClN2O2/c1-11-15(17(22)12-6-3-2-4-7-12)16(21-18(23)20-11)13-8-5-9-14(19)10-13/h2-10,16H,1H3,(H2,20,21,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H15ClN2O2
Molecular Weight 326.78
AlogP 3.28
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 58.2
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2238486
PubChem 5122952
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